Listar Departament: Química Física i Analítica por título
-
Dioxygen Activation by Mononuclear Copper Enzymes: Insights from a Tripodal Ligand Mimicking Their CuM Coordination Sphere
American Chemical Society (2009)A mononuclear cuprous complex is proposed as a novel in silico model for the CuM active site of noncoupled copper monooxygenases. To the best of our knowledge, it is one of the first biomimicking models that allows one to ... -
Direct in situ observation of the electron-driven synthesis of Ag filaments on a-Ag2WO4 crystals
Nature Publishing group (2013)In this letter, we report, for the first time, the real-time in situ nucleation and growth of Ag filaments on α-Ag2WO4 crystals driven by an accelerated electron beam from an electronic microscope under high vacuum. We ... -
Direct injection and determination of the active principles of spices using micellar liquid chromatography
Elsevier (2010)In this work, we develop a simple chromatographic method to identify and determine three active principles: curcumin, capsaicin and piperine. These compounds are present as spices in some plants: turmeric (Curcuma longa), ... -
Direct injection green chromatographic method for simultaneous quantification of amoxicillin and amikacin in maternity hospital wastewater (Sagar, India)
Elsevier (2021-12-21)Amoxicillin (AMO) and amikacin (AMK) are broad-spectrum antibiotics that are most preferably given post-delivery (normal and cesarian) in the maternity hospitals located in Sagar city (Madhya Pradesh), India. Both the ... -
Direct injection of plasma samples and micellar chromatography of procainamide and its metabolite n-acetylprocainamide
Vieweg Verlag (2010)Micellar liquid chromatography was employed for the monitoring of procainamide and its metabolite N-acetylprocainamide using a C18 column. Sodium dodecyl sulphate (SDS) and modifier concentrations were optimised in order ... -
Direct preparation of standard functional interfaces in oxide heterostructures for 2DEG analysis through beam-induced platinum contacts
AIP Publishing (2018-09-24)Two-dimensional electron gas (2DEG) in SrTiO3/LaAlO3 heterostructures has been extensively studied in the last few years; however, little attention has been given to a practical way to contact electrically the low dimensional ... -
Direct quantification of steroid glucuronides in human urine by liquid chromatography-electrospray tandem mass spectrometry
Elsevier (2008)A method based on liquid chromatography-tandem mass spectrometry (LC-MS/MS) for the direct quantification of glucuronides of testosterone (TG), epitestosterone (EPG), androsterone (AG) and etiocholanolone (ETG) has been ... -
Directed emission of CdSe nanoplatelets originating from strongly anisotropic 2D electronic structure
Nature Publishing Group (2017)ntrinsically directional light emitters are potentially important for applications in photonics including lasing and energy-efficient display technology. Here, we propose a new route to overcome intrinsic efficiency ... -
Directed Two-Photon Absorption in CdSe Nanoplatelets Revealed by k‑Space Spectroscopy
American Chemical Society (2017)We show that two-photon absorption (TPA) is highly anisotropic in CdSe nanoplatelets, thus promoting them as a new class of directional two-photon absorbers with large cross sections. Comparing two-dimensional k-space ... -
Disclosing the Biocide Activity of α-Ag2−2xCuxWO4 (0 ≤ x ≤ 0.16) Solid Solutions
MDPI (2022-09-11)n this work, α-Ag2−2xCuxWO4 (0 ≤ x ≤ 0.16) solid solutions with enhanced antibacterial (against methicillin-resistant Staphylococcus aureus) and antifungal (against Candida albicans) activities are reported. A plethora of ... -
Disclosing the Electronic Structure and Optical Properties of Ag4V2O7 crystals: Experimental and Theoretical Insights
Royal Society of Chemistry (2016)This work combines experimental and computational techniques to exploit the best of both methodologies and thus provide a tool for understanding the geometry, cluster coordination, electronic structure, and optical ... -
Disclosing the nature of vacancy defects in α-Ag2WO4
Elsevier (2023-08)Defects at semiconductors with electron acceptor and donor sites govern the electronic and optoelectronic applications due to their unique electronic properties. This work provides deep insight into the nature of defects and ... -
Discovery of a Histidine‐Based Scaffold as an Inhibitor of Gut Microbial Choline Trimethylamine‐Lyase
Wiley (2020-08-22)Anaerobic choline metabolism by human gut microbiota to produce trimethylamine (TMA) has recently evolved as a potential therapeutic target because of its association with chronic kidney disease and increased cardiovascular ... -
Discovery of polycyclic aromatic acid metabolites in fish exposed to the petroleum compounds 1-methylphenanthrene and 1,4-dimethylphenanthrene
Elsevier (2024)Most of the polycyclic aromatic hydrocarbons (PAHs) in petroleum are alkylated (alkyl PAHs), still the metabolism of these alkyl PAHs to the expected acid products (polycyclic aromatic acids; PAAs) has yet to be demonstrated ... -
Disentangling the effects of Laser and electron irradiation on AgX (X = Cl, Br, and I) : insights from quantum chemical calculations
American Chemical Society (2024-01-22)The effects on the lattice structure and electronic properties of different polymorphs of silver halide, AgX (X = Cl, Br, and I), induced by laser irradiation (LI) and electron irradiation (EI) are investigated using a ... -
Diseño computacional de catalizadores biológicos
Real Sociedad Española de Química (2011)Enzymes are a source of inspiration for the design of new and powerful industrial catalysts able to work, in principle, in mild conditions of pressure, temperature and solvents. The Transition State of the reaction is the ... -
Dithiolene dimetallic molybdenum(V) complexes displaying intraligand charge transfer (ILCT) emission
Royal Society of Chemistry (2013)Bifunctional dithiolene ligands have been coordinated to the MoV(O)(μ-S2)MoV(O) unit to afford [Mo2O2(μ-S)2(BPyDTS2)2]2− (12−) (BPyDTS2 (2-bis-(2-pyridyl)methylene-1,3-dithiolene) dianions. Reaction of the 12− molybdenum ... -
Do Dynamic Effects Play a Significant Role in Enzymatic Catalysis? A Theoretical Analysis of Formate Dehydrogenase
Wiley-VCH (2010)A theoretical study of the protein dynamic effects on the hydride transfer between the formate anion and nicotinamide adenine dinucleotide (NAD+), catalyzed by formate dehydrogenase (FDH), is presented in this paper. The ... -
Do zwitterionic species exist in the non-enzymatic peptide bond formation?
The Royal Society of Chemistry (2012-09-30)The use of proper computational methods and models has allowed answering the controversial question of whether zwitterionic species exist in the mechanism of peptide bond synthesis in aqueous solution. In fact, the different ... -
Does glycosyl transfer involve an oxacarbenium intermediate? Computational simulation of the lifetime of the methoxymethyl cation in water
International Union of Pure and Applied Chemistry (2011)2D free-energy surfaces for transfer of the methoxymethyl cation between two water molecules are constructed from molecular dynamics (MD) simulations in which these atoms are treated quantum-mechanically within a box of ...